N-(1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase ID: 314629
• Molecular Formular: C24H25N7O
• Molecular Mass: 427.5016
• Monoisotopic Mass: 427.21205846
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(nc2C)cccc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H25N7O/c1-17-22(28-21-7-3-2-6-20(21)27-17)16-30-13-9-19(10-14-30)31-23(8-12-26-31)29-24(32)18-5-4-11-25-15-18/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,29,32)
• InChIKey: JYSZDJXFZFORBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• Synonyms: N-(1-{1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3669082
• LogD (pH = 7.4): 1.2850511
• Log P: 1.6545631
• Molar Refractivity: 133.1167 cm^3
• Polarizability: 47.70205 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.59
• LOG S: -5.01
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5